CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110926_t0 (11831)

Formula C₂₆H₂₆N₄O₅S

MW 506.58

InChIKey JDPJNXFFGAYLMT-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.17

logP 7.4811

PSA 137.41

MR 143.44

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.38133

PM7_Total_Energy_ev -5938.99238

PM7_Electronic_Energy_ev -53763.06176

PM7_Dipole_Debye 8.86938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.924

PM7_LUMO_Energy_ev -2.434

PM7_COSMO_Area_square_ang 495.99

PM7_COSMO_Volue_cubic_ang 580.15

PM7_Electron_Affinity_ev 2.434

PM7_Ionization_Energy_ev 8.924

PM7_Energy_Gap_ev 6.49

PM7_Global_Hardness_ev 3.245

PM7_Global_Softness_ev 0.3081664098613251

PM7_Chemical_Potential_ev -5.679

PM7_Electronigativity_ev 5.679

PM7_Back_Donation_Energy_ev -0.81125

PM7_Electrophilicity_ev 4.9693437596302

OPENEYE_Name ~{N}-methylsulfonyl-~{N}-[4-[(3-nitroacridin-9-yl)amino]phenyl]hexanamide

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)N(C(=O)CCCCC)S(=O)(=O)C

Canonical_SMILES CCCCCC(=O)N(S(=O)(=O)C)c1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O

InChI 1/C26H26N4O5S/c1-3-4-5-10-25(31)29(36(2,34)35)19-13-11-18(12-14-19)27-26-21-8-6-7-9-23(21)28-24-17-20(30(32)33)15-16-22(24)26/h6-9,11-17H,3-5,10H2,1-2H3,(H,27,28)/f/h27H

InChI_3D 1S/C26H27N4O5S/c1-3-4-5-10-25(31)29(36(2,34)35)19-13-11-18(12-14-19)27-26-21-8-6-7-9-23(21)28-24-17-20(30(32)33)15-16-22(24)26/h6-9,11-17H,3-5,10H2,1-2H3,(H,27,28)(H,32,33)

AuxInfo 1/1/N:21,22,24,26,25,1,2,3,5,23,6,7,8,9,10,4,11,16,17,19,12,13,14,15,20,18,28,27,29,30,32,31,33,34,35,36/E:(11,12)(13,14)(32,33)(34,35)/F:m/E:m/CRV:30.5,36.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;d3;s4;d5s12;s11s13;s6d7;s8d9;s12d13;s10d11;;;;s20;s21;s23;s24s25;s14d15;s16s18;s17s20;s19;s30;d20;d30;;;s22s29d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;5.2154,.0028,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;5.2158,-1.0053,0;7.3586,6.0246,0;3.0218,8.5131,0;9.096,4.0293,0;6.4913,6.5223,0;3.8892,8.0154,0;5.6239,7.02,0;4.7565,7.5177,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3613,5.0246,0;6.0813,-1.5062,0;6.9478,-1.0071,0;8.2233,6.5269,0;6.0803,-2.5062,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.527,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;5.6486,.2525,0;4.3417,-2.0068,0;3.2707,8.9467,0;2.773,8.0794,0;2.5881,8.7619,0;9.3449,4.4629,0;8.8472,3.5956,0;9.5297,3.7804,0;6.7401,6.956,0;6.2424,6.0886,0;3.6403,7.5817,0;4.138,8.449,0;5.8727,7.4537,0;5.3751,6.5863,0;4.5077,7.084,0;5.0054,7.9514,0;2.1628,2.5055,0;

Duplicates CHEMBL110926_t0;CHEMBL110926_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110926_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110926_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110926_t0.sdf

Formula	C₂₆H₂₆N₄O₅S
MW	506.58
InChIKey	JDPJNXFFGAYLMT-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.17
logP	7.4811
PSA	137.41
MR	143.44
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.38133
PM7_Total_Energy_ev	-5938.99238
PM7_Electronic_Energy_ev	-53763.06176
PM7_Dipole_Debye	8.86938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.924
PM7_LUMO_Energy_ev	-2.434
PM7_COSMO_Area_square_ang	495.99
PM7_COSMO_Volue_cubic_ang	580.15
PM7_Electron_Affinity_ev	2.434
PM7_Ionization_Energy_ev	8.924
PM7_Energy_Gap_ev	6.49
PM7_Global_Hardness_ev	3.245
PM7_Global_Softness_ev	0.3081664098613251
PM7_Chemical_Potential_ev	-5.679
PM7_Electronigativity_ev	5.679
PM7_Back_Donation_Energy_ev	-0.81125
PM7_Electrophilicity_ev	4.9693437596302
OPENEYE_Name	~{N}-methylsulfonyl-~{N}-[4-[(3-nitroacridin-9-yl)amino]phenyl]hexanamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)N(C(=O)CCCCC)S(=O)(=O)C
Canonical_SMILES	CCCCCC(=O)N(S(=O)(=O)C)c1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O
InChI	1/C26H26N4O5S/c1-3-4-5-10-25(31)29(36(2,34)35)19-13-11-18(12-14-19)27-26-21-8-6-7-9-23(21)28-24-17-20(30(32)33)15-16-22(24)26/h6-9,11-17H,3-5,10H2,1-2H3,(H,27,28)/f/h27H
InChI_3D	1S/C26H27N4O5S/c1-3-4-5-10-25(31)29(36(2,34)35)19-13-11-18(12-14-19)27-26-21-8-6-7-9-23(21)28-24-17-20(30(32)33)15-16-22(24)26/h6-9,11-17H,3-5,10H2,1-2H3,(H,27,28)(H,32,33)
AuxInfo	1/1/N:21,22,24,26,25,1,2,3,5,23,6,7,8,9,10,4,11,16,17,19,12,13,14,15,20,18,28,27,29,30,32,31,33,34,35,36/E:(11,12)(13,14)(32,33)(34,35)/F:m/E:m/CRV:30.5,36.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;d3;s4;d5s12;s11s13;s6d7;s8d9;s12d13;s10d11;;;;s20;s21;s23;s24s25;s14d15;s16s18;s17s20;s19;s30;d20;d30;;;s22s29d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;5.2154,.0028,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;5.2158,-1.0053,0;7.3586,6.0246,0;3.0218,8.5131,0;9.096,4.0293,0;6.4913,6.5223,0;3.8892,8.0154,0;5.6239,7.02,0;4.7565,7.5177,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3613,5.0246,0;6.0813,-1.5062,0;6.9478,-1.0071,0;8.2233,6.5269,0;6.0803,-2.5062,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.527,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;5.6486,.2525,0;4.3417,-2.0068,0;3.2707,8.9467,0;2.773,8.0794,0;2.5881,8.7619,0;9.3449,4.4629,0;8.8472,3.5956,0;9.5297,3.7804,0;6.7401,6.956,0;6.2424,6.0886,0;3.6403,7.5817,0;4.138,8.449,0;5.8727,7.4537,0;5.3751,6.5863,0;4.5077,7.084,0;5.0054,7.9514,0;2.1628,2.5055,0;
Duplicates	CHEMBL110926_t0;CHEMBL110926_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110926_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110926_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110926_t0.sdf